3-(2-methyl-2H-indazol-5-yl)prop-2-enoic acid

• ChemBase ID: 87482
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(C)cc2c(n1)ccc(c2)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)cn(n2)C
• InChI: InChI=1S/C11H10N2O2/c1-13-7-9-6-8(3-5-11(14)15)2-4-10(9)12-13/h2-7H,1H3,(H,14,15)
• InChIKey: LZDAGZHHUCGYBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-2H-indazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-methylindazol-5-yl)prop-2-enoic acid
• Synonyms: trans-3-(2-Methyl-2H-indazol-5-yl)prop-2-enoic acid; (2E)-3-(2-Methyl-2H-indazol-5-yl)acrylic acid

Database IDs

• PubChem SID: 162104523
• PubChem CID: 71300047

CALCULATED PROPERTIES

• Acid pKa: 4.5354743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9309345
• LogD (pH = 7.4): -0.8410122
• Log P: 1.9392734
• Molar Refractivity: 68.0415 cm^3
• Polarizability: 22.269058 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant